Bovine Metabolome Database: Showing structure for BMDB0096254 (p-Coumaric acid sulfate)

6070438
  -OEChem-11292215433D

24 24  0     0  0  0  0  0  0999 V2000
    3.9447    0.3275   -0.4280 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035   -0.2056    0.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670    0.1501    0.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814   -0.5632   -1.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    1.7502   -0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4433    1.4596   -0.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3849   -0.8207   -0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   -0.4695    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -0.2919    0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376    0.7104    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -1.5607   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    0.7993    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948   -1.4718    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387   -0.5623    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    0.4884   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8246    0.2601   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350    1.5778    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -2.4884   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    1.7192    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -2.3263   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377   -1.5728   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442    1.5187   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197    0.4851    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4099    1.3639   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7 16  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6070438

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
4
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.67
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.18
15 -0.14
16 0.71
17 0.15
18 0.15
19 0.15
2 -0.27
20 0.15
21 0.15
22 0.15
23 0.5
24 0.5
3 -0.68
4 -0.65
5 -0.65
6 -0.65
7 -0.57
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 16 anion
4 1 3 4 5 anion
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005CA0A600000001

> <PUBCHEM_MMFF94_ENERGY>
37.309

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.712

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 11098152075345644700
11401426 45 18131628997850313098
11796584 16 13614240391072141869
12251169 10 10665232561695368690
12670543 26 18129948883811039518
13760787 19 17967529090528237747
14251718 22 18272369806315548615
14911166 2 18130787875549584690
14993402 34 18341896302758091464
15048467 5 18040715865806617733
17834072 33 18334292098005623271
187816 3 17917714608240624482
200 152 15626508280493675019
20645477 70 17346608430684099926
20871999 31 18200307865475805583
212847 35 17603588539027731060
21637258 2 13901909956121700668
22713019 99 16988569000132438454
22854114 59 13767923516157578833
231179 274 18040995128838046197
23402539 116 18271801345998227486
23402655 69 18272081653086724721
23559900 14 18411985732945364114
26918003 58 8502654818533431399
3060560 45 17131827660002228606
3071541 37 18337953389647465874
3759504 43 18187928421283309603
4047638 21 16370445544734103810
42 15 10303815380105189561
465052 167 10087637126161223472
4990 188 17989489623400333511
5374978 207 11458420249978288934

> <PUBCHEM_SHAPE_MULTIPOLES>
297.91
11.33
1.36
0.92
5.69
0.01
-0.09
-2.92
-3.18
0.06
-0.09
-0.66
-0.03
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.395

> <PUBCHEM_SHAPE_VOLUME>
171.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096254 (p-Coumaric acid sulfate)

Structure for BMDB0096254 (p-Coumaric acid sulfate)